A thermodynamic model for predicting surface melting and overheating of different crystal planes in BCC, FCC and HCP pure metallic thin films

• Published in: Thin solid films Vol. 603; pp. 294 - 302
• Main Authors: Jahangir, Vafa, Riahifar, Reza, Sahba Yaghmaee, Maziar
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 31.03.2016
• Subjects: bcc; fcc; hcp; Modeling; Overheating; Surface melting; Thermodynamics; Surface melting; Thermodynamics; bcc; hcp; fcc; Modeling; Overheating
• ISSN: 0040-6090; 1879-2731
• DOI: 10.1016/j.tsf.2016.02.028

In order to predict as well as study the surface melting phenomena in contradiction to surface overheating, a generalized thermodynamics model including the surface free energy of solid and the melt state along with the interfacial energy of solid–liquid (melt on substrate) has been introduced. In addition, the effect of different crystal structures of surfaces in fcc, bcc and hcp metals was included in surface energies as well as in the atomistic model. These considerations lead us to predict surface melting and overheating as two contradictory melting phenomena. The results of the calculation are demonstrated on the example of Pb and Al thin films in three groups of (100), (110) and (111) surface planes. Our conclusions show good agreement with experimental results and other theoretical investigations. Moreover, a computational algorithm has been developed which enables users to investigate the surface melt or overheating of single component metallic thin film with variable crystal structures and different crystalline planes. This model and developed software can be used for studying all related surface phenomena. •Investigating the surface melting and overheating phenomena•Effect of crystal orientations, surface energies, geometry and different atomic surface layers•Developing a computational algorithm and its related code (free-software SMSO-Ver1)•Thickness and orientation of surface plane dominate the surface melting or overheating.•Total excess surface energy as a function of thickness and temperature explains melting.